ergo
monomial_info.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
39 #ifndef MONOMIAL_INFO_HEADER
40 #define MONOMIAL_INFO_HEADER
41 
42 #include <cstring>
43 #include "polydegree.h"
44 
45 /* We need a monomial degree that is 4 times the highest
46  basisfunction polynomial degree, to handle two-electron integrals.
47 */
49 
50 typedef struct
51 {
52  int ix;
53  int iy;
54  int iz;
56 
58 {
63  void init();
66  // Stuff needed for Chunks&Tasks usage
68  void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
69  size_t get_size() const;
70  void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
71 };
72 
73 #endif
BASIS_FUNC_POLY_MAX_DEGREE
#define BASIS_FUNC_POLY_MAX_DEGREE
Definition: polydegree.h:51
monomial_info_struct::write_to_buffer
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:110
monomial_info_struct::init
void init()
Definition: monomial_info.cc:45
polydegree.h
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
monomial_info_struct::~monomial_info_struct
~monomial_info_struct()
Definition: monomial_info.cc:94
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
monomial_info_struct::get_size
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:130
monomial_info_struct::monomial_index_list
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
monomial_struct::iz
int iz
Definition: monomial_info.h:54
monomial_info.h
Code used to organize monomials; contributions like x, y, z, xy, xz etc. that can be used to describe...
monomial_struct::iy
int iy
Definition: monomial_info.h:53
monomial_info_struct::assign_from_buffer
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:138
monomial_info_struct::noOfMonomialsTot
int noOfMonomialsTot
Definition: monomial_info.h:59
monomial_info_struct
Definition: monomial_info.h:58
MONOMIAL_N_MAX
const int MONOMIAL_N_MAX
Definition: monomial_info.h:48
monomial_info_struct::monomial_list
monomial_struct * monomial_list
Definition: monomial_info.h:60
monomial_struct::ix
int ix
Definition: monomial_info.h:52
monomial_info_struct::monomial_info_struct
monomial_info_struct()
Definition: monomial_info.cc:85
monomial_struct
Definition: monomial_info.h:51